4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid

C12H16ClNO4 — CID 114604697

IUPAC4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid
SMILESCOC(=O)C(CC(C)C)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO4/c1-7(2)4-10(12(17)18-3)14-6-8(13)5-9(14)11(15)16/h5-7,10H,4H2,1-3H3,(H,15,16)
InChIKeyYRPAMSIZHXJPMX-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.60
Rot. Bonds5

About 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid

4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid (PubChem CID 114604697) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid
PubChem CID114604697
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid
SMILESCOC(=O)C(CC(C)C)n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO4/c1-7(2)4-10(12(17)18-3)14-6-8(13)5-9(14)11(15)16/h5-7,10H,4H2,1-3H3,(H,15,16)
InChIKeyYRPAMSIZHXJPMX-UHFFFAOYSA-N
XLogP2.60
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid (CID 114604697) is 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid is COC(=O)C(CC(C)C)n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid?
The InChIKey is YRPAMSIZHXJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-7(2)4-10(12(17)18-3)14-6-8(13)5-9(14)11(15)16/h5-7,10H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid?
4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid has a molecular weight of 273.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1-methoxy-4-methyl-1-oxopentan-2-yl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).